4TYO
PPIase in complex with a non-phosphate small molecule inhibitor.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-D |
| Temperature [K] | 193 |
| Detector technology | IMAGE PLATE |
| Collection date | 2002-04-17 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.54 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.559, 36.525, 51.251 |
| Unit cell angles | 90.00, 100.82, 90.00 |
Refinement procedure
| Resolution | 18.260 - 1.750 |
| R-factor | 0.1878 |
| Rwork | 0.187 |
| R-free | 0.21090 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| Data scaling software | SCALEPACK |
| Refinement software | BUSTER-TNT |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.810 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.063 | 0.050 |
| Total number of observations | 79424 | |
| Number of reflections | 21138 | |
| <I/σ(I)> | 32.2 | 2.71 |
| Completeness [%] | 96.3 | 94.1 |
| Redundancy | 3.75 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 286 | 10mM DTT, 100mM Hepes, 0.1% (v/v) NP-40, 1.6M NaCitrate. Compound in 5%DMSO soaked in to apo crystals @ 250uM. |
